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Sc3Br5

Alexandria ALEX

Alex-ID: agm005497810 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3Br5
Alex-ID
agm005497810
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.09
ų
Cell a
7.6684
Å
Cell b
7.6684
Å
Cell c
3.5815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Br5
Sc
3.00 · 37.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5116
eV/atom
Formation energy
-0.9587
eV/atom
Corrected total energy
-35.0283
eV
Raw total energy
-35.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
5.9060
Total magnetisation
2.1534
μB

Additional Information

Prototype ID

A3B5_210_spg65

Decomposition

Sc2Br3 ScBr3

Computed at

2023-03-19 03:50:56.610280

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005497810).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005497810
data_agm005497810
_cell_length_a     7.66843
_cell_length_b     7.66843
_cell_length_c     3.58146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.14450
_cell_volume       205.08935
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.79745 0.20255 0.50000 1.00000
  Sc3 Sc 0.20255 0.79745 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Br4 Br 0.30231 0.30231 0.50000 1.00000
  Br5 Br 0.69769 0.69769 0.50000 1.00000
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